International Scholarly Research Notices

Research Article

Density Functional Theory Study on Metal-Binding Energies for Human Serum Transferrin-Metal Complexes

Table 2

Binding energies and binding constants (experimental data).
Intrinsic binding energySolvation energyReal binding energyBinding constant (Experimental data)*
(kcal/mol)(kcal/mol)(kcal/mol) l o g 𝐾 1 l o g 𝐾 2
Fe(III)−2192−783−140921.420.3
Ga(III)−2587−1196−139119.718.8
Al(III)−2105−797−130813.512.5
Cu(II)−1499−357−114212.311.1
Zn(II)−1550−480−10695.74.3
Ni(II)−1379−457−9224.13.2
∗ 𝐾 1 and 𝐾 2 : binding constants (M−1) to the N-site and C-site, not respectively [6].